3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide

C28H30F3N5O — CID 18318211

IUPAC3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCN(/C(C)=N/[H])CC4)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C28H30F3N5O/c1-18(32)36-12-10-24(11-13-36)37-26-9-8-23(16-25(26)28(29,30)31)35-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(33)34/h2-9,14-16,24,32,35H,10-13,17H2,1H3,(H3,33,34)/b32-18+
InChIKeyVCLDIBPRXQDXMC-KCSSXMTESA-N
MW509.58 g/mol
LogP6.11
Rot. Bonds7

About 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide

3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide (PubChem CID 18318211) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
PubChem CID18318211
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCN(/C(C)=N/[H])CC4)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C28H30F3N5O/c1-18(32)36-12-10-24(11-13-36)37-26-9-8-23(16-25(26)28(29,30)31)35-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(33)34/h2-9,14-16,24,32,35H,10-13,17H2,1H3,(H3,33,34)/b32-18+
InChIKeyVCLDIBPRXQDXMC-KCSSXMTESA-N
XLogP6.11
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide (CID 18318211) is 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCN(/C(C)=N/[H])CC4)c(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide?
The InChIKey is VCLDIBPRXQDXMC-KCSSXMTESA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-18(32)36-12-10-24(11-13-36)37-26-9-8-23(16-25(26)28(29,30)31)35-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(33)34/h2-9,14-16,24,32,35H,10-13,17H2,1H3,(H3,33,34)/b32-18+.
What are the key properties of 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide?
3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide has a molecular weight of 509.58 g/mol, XLogP of 6.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 18318211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).